Information card for entry 2010224

Structure parameters

• Formula: C13 H16 Cl3 N3 O6
• Calculated formula: C13 H16 Cl3 N3 O6
• SMILES: n1(nc(cc1C(=O)OCC)C(=O)OC)C(NC(=O)OCC)C(Cl)(Cl)Cl
• Title of publication: 3-Méthoxycarbonyl-5-éthoxycarbonyl-1-(2,2,2-trichloro-1-éthoxycarbonylaminoéthyl)pyrazole, C~13~H~16~Cl~3~N~3~O~6~
• Authors of publication: Rodier, N.; Belaissaoui, A.; Morpain, C.; Laude, B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 11
• Pages of publication: 1762 - 1764
• a: 19.573 ± 0.006 Å
• b: 7.333 ± 0.002 Å
• c: 27.31 ± 0.006 Å
• α: 90°
• β: 103.78 ± 0.02°
• γ: 90°
• Cell volume: 3807 ± 1.8 ų
• Cell temperature: 273 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.044
• Goodness-of-fit parameter for significantly intense reflections: 1.353
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No